This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Regrelor
- DrugBank Accession Number
- DB05553
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Regrelor (DB05553)
- Weight
- Average: 532.45
Monoisotopic: 532.147148787 - Chemical Formula
- C22H25N6O8P
- Synonyms
- Regrelor
Pharmacology
- Indication
Investigated for use/treatment in cardiac surgery, coronary artery disease, thrombosis, and transfusion.
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Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UP2Y purinoceptor 12 antagonistHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Products
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Ingredient UNII CAS InChI Key Regrelor disodium 6MU6U599QZ 676251-22-2 MKQKPLQMNCXTJE-VEZQGTPESA-L
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Q6C8TY6SW1
- CAS number
- 787548-03-2
- InChI Key
- NXHAXEBZOXCDKD-XIXRRVGJSA-N
- InChI
- InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1
- IUPAC Name
- {[(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]-9H-purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxy}phosphonic acid
- SMILES
- [H][C@]12O[C@@H](O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)N1C=NC2=C1N=CN=C2NC(=O)NCC)\C=C\C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 9448187
- BindingDB
- 50371580
- 1313722
- ChEMBL
- CHEMBL1162175
- ZINC
- ZINC000029124639
- Wikipedia
- Regrelor
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Prevention Coronary Heart Disease (CHD) 1 1 Completed Treatment Cardiovascular Disease (CVD) 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.556 mg/mL ALOGPS logP 0.82 ALOGPS logP 0.65 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 1.18 Chemaxon pKa (Strongest Basic) 2.23 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 179.18 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 129.76 m3·mol-1 Chemaxon Polarizability 51.76 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Antagonist
- General Function
- Guanyl-nucleotide exchange factor activity
- Specific Function
- Receptor for ADP and ATP coupled to G-proteins that inhibit the adenylyl cyclase second messenger system. Not activated by UDP and UTP. Required for normal platelet aggregation and blood coagulation.
- Gene Name
- P2RY12
- Uniprot ID
- Q9H244
- Uniprot Name
- P2Y purinoceptor 12
- Molecular Weight
- 39438.355 Da
References
- Holland R, Pritchard GG: Regulation of the L-lactase dehydrogenase from Lactobacillus casei by fructose-1,6-diphosphate and metal ions. J Bacteriol. 1975 Mar;121(3):777-84. [Article]
Drug created at November 18, 2007 18:26 / Updated at February 21, 2021 18:51